4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide

C20H21N3O4S2 — CID 44921689

IUPAC4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide
SMILESO=C(CCCS(=O)(=O)c1ccccc1)Nc1nnc(CCSc2ccccc2)o1
InChIInChI=1S/C20H21N3O4S2/c24-18(12-7-15-29(25,26)17-10-5-2-6-11-17)21-20-23-22-19(27-20)13-14-28-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2,(H,21,23,24)
InChIKeyXPRFLTCIYBIKSM-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.60
Rot. Bonds10

About 4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide

4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide (PubChem CID 44921689) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide
PubChem CID44921689
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide
SMILESO=C(CCCS(=O)(=O)c1ccccc1)Nc1nnc(CCSc2ccccc2)o1
InChIInChI=1S/C20H21N3O4S2/c24-18(12-7-15-29(25,26)17-10-5-2-6-11-17)21-20-23-22-19(27-20)13-14-28-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2,(H,21,23,24)
InChIKeyXPRFLTCIYBIKSM-UHFFFAOYSA-N
XLogP3.60
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide
CID 44921691
4-(benzenesulfonyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974118
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-4-phenylsulfanylbutanamide
CID 16917444
N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 44921833
4-(benzenesulfonyl)-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]butanamide
CID 16854630
N-[5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-naphthalen-2-ylacetamide
CID 16849494
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 43974113
(E)-3-phenyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 44921575
2-(4-methoxyphenyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 44921707
N-[5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 44921990
3-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 16917587
2-(4-ethylsulfonylphenyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 44921547

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide (CID 44921689) is 4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide is O=C(CCCS(=O)(=O)c1ccccc1)Nc1nnc(CCSc2ccccc2)o1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide?
The InChIKey is XPRFLTCIYBIKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c24-18(12-7-15-29(25,26)17-10-5-2-6-11-17)21-20-23-22-19(27-20)13-14-28-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2,(H,21,23,24).
What are the key properties of 4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide?
4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide has a molecular weight of 431.54 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide is sourced from PubChem (CID 44921689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).